3-{[(4aS,7aR)-4-[(4-methyl-1H-imidazol-5-yl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]methyl}benzonitrile

• ChemBase编号: 846467
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cc(C#N)ccc3)CCN2Cc2c(nc[nH]2)C)C1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C19H23N5O2S/c1-14-17(22-13-21-14)10-24-6-5-23(18-11-27(25,26)12-19(18)24)9-16-4-2-3-15(7-16)8-20/h2-4,7,13,18-19H,5-6,9-12H2,1H3,(H,21,22)/t18-,19+/m0/s1
• InChIKey: URUUYMYQBRZHPG-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4aS,7aR)-4-[(4-methyl-1H-imidazol-5-yl)methyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]methyl}benzonitrile
• IUPAC传统名: 3-{[(4aS,7aR)-4-[(5-methyl-3H-imidazol-4-yl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]methyl}benzonitrile
• 别名: 3-{[(4aS*,7aR*)-4-[(4-methyl-1H-imidazol-5-yl)methyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.055382
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9440553
• LogD (pH = 7.4): 0.0031607728
• Log P: 0.055123683
• 摩尔折射率: 103.351 cm^3
• 极化性: 40.837856 Å^3
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.53
• LOG S: -0.81
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 4